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CAS 80665-72-1 Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)- molecular structure lightbox
CAS RN: 80665-72-1

Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260103 10mg In stock Shanghai Inquiry
Batchno.20260125 25mg In stock Shanghai Inquiry
Batchno.20260413 50mg Out of stock Inquiry
  • Product code: starshine_CAS80665-72-1
  • Purity/Analytical Methods: >99.0%
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80665-72-1 / (2R,3R,4S,6R,7S,8R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol

Standard CAS: 80665-72-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80665-72-1
Multi CAS
Yes
Molecular Formula
C24H39NO7
Molecular Weight
453.600000
Exact Mass
453.272653
InChI
InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13+,14-,15?,16+,17-,18+,19-,20?,21+,22+,23?,24-/m1/s1
InChIKey
FPECZWKKKKZPPP-JIHBGUTISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
113.64
TPSA
111.85

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.43
XLogP3
-1
Consensus LogP
-0.65
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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